[(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate

C28H38O8 — CID 140528218

IUPAC[(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](C3(C)O[C@]3(C)CC=C(C)C)[C@@H]2OC)cc(O)c1OC
InChIInChI=1S/C28H38O8/c1-17(2)10-12-26(3)27(4,36-26)25-24(33-7)20(11-13-28(25)16-34-28)35-22(30)9-8-18-14-19(29)23(32-6)21(15-18)31-5/h8-10,14-15,20,24-25,29H,11-13,16H2,1-7H3/b9-8+/t20-,24-,25-,26-,27?,28+/m1/s1
InChIKeyJTLBCNBLKQEAFS-CJIWBCRQSA-N
MW502.60 g/mol
LogP4.43
Rot. Bonds9

About [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate

[(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 140528218) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID140528218
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](C3(C)O[C@]3(C)CC=C(C)C)[C@@H]2OC)cc(O)c1OC
InChIInChI=1S/C28H38O8/c1-17(2)10-12-26(3)27(4,36-26)25-24(33-7)20(11-13-28(25)16-34-28)35-22(30)9-8-18-14-19(29)23(32-6)21(15-18)31-5/h8-10,14-15,20,24-25,29H,11-13,16H2,1-7H3/b9-8+/t20-,24-,25-,26-,27?,28+/m1/s1
InChIKeyJTLBCNBLKQEAFS-CJIWBCRQSA-N
XLogP4.43
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
CID 88871177
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate
CID 11584600
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 91190230
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(hydroxymethyl)phenoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 59226888
2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 11650277
[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 88874464
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]prop-2-enoate
CID 59226892
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[4-(hydroxymethyl)phenoxy]-3-methoxyphenyl]prop-2-enoate
CID 90746346
[(3R,5S,6R)-5-methoxy-4-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(methoxymethyl)phenoxy]phenyl]prop-2-enoate
CID 126539416
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate
CID 59226868
[(3R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 138113737
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 123794685

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate (CID 140528218) is [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](C3(C)O[C@]3(C)CC=C(C)C)[C@@H]2OC)cc(O)c1OC.
What is the InChIKey of [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JTLBCNBLKQEAFS-CJIWBCRQSA-N. The full InChI is InChI=1S/C28H38O8/c1-17(2)10-12-26(3)27(4,36-26)25-24(33-7)20(11-13-28(25)16-34-28)35-22(30)9-8-18-14-19(29)23(32-6)21(15-18)31-5/h8-10,14-15,20,24-25,29H,11-13,16H2,1-7H3/b9-8+/t20-,24-,25-,26-,27?,28+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate?
[(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 502.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 140528218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).